8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C30H26F5NO5 — CID 122511284

IUPAC8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCC1(O)CC(COc2ccc(-c3cc(COc4cc5c(cn4)C4C(C5)C4C(=O)O)c(F)cc3C(F)(F)F)cc2F)C1
InChIInChI=1S/C30H26F5NO5/c1-29(39)9-14(10-29)12-40-24-3-2-15(6-23(24)32)18-5-17(22(31)8-21(18)30(33,34)35)13-41-25-7-16-4-19-26(20(16)11-36-25)27(19)28(37)38/h2-3,5-8,11,14,19,26-27,39H,4,9-10,12-13H2,1H3,(H,37,38)
InChIKeyFHYTYTYPRBQASP-UHFFFAOYSA-N
MW575.53 g/mol
LogP6.13
Rot. Bonds8

About 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 122511284) has the molecular formula C30H26F5NO5 and a molecular weight of 575.53 g/mol. Its IUPAC name is 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID122511284
Molecular FormulaC30H26F5NO5
Molecular Weight575.53 g/mol
Exact Mass575.17
IUPAC Name8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCC1(O)CC(COc2ccc(-c3cc(COc4cc5c(cn4)C4C(C5)C4C(=O)O)c(F)cc3C(F)(F)F)cc2F)C1
InChIInChI=1S/C30H26F5NO5/c1-29(39)9-14(10-29)12-40-24-3-2-15(6-23(24)32)18-5-17(22(31)8-21(18)30(33,34)35)13-41-25-7-16-4-19-26(20(16)11-36-25)27(19)28(37)38/h2-3,5-8,11,14,19,26-27,39H,4,9-10,12-13H2,1H3,(H,37,38)
InChIKeyFHYTYTYPRBQASP-UHFFFAOYSA-N
XLogP6.13
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Related Compounds

(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
(2S,3S,4R)-8-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 91669176
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118086623
(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 163469939
8-[[3-fluoro-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123416287
(1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
CID 139354965
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118086775
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122414240
8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526266
ethyl (2S,3S,4R)-8-[[5-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]-2-fluoro-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524843
(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705235

Frequently Asked Questions

What is the IUPAC name of 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 122511284) is 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is CC1(O)CC(COc2ccc(-c3cc(COc4cc5c(cn4)C4C(C5)C4C(=O)O)c(F)cc3C(F)(F)F)cc2F)C1.
What is the InChIKey of 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is FHYTYTYPRBQASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5NO5/c1-29(39)9-14(10-29)12-40-24-3-2-15(6-23(24)32)18-5-17(22(31)8-21(18)30(33,34)35)13-41-25-7-16-4-19-26(20(16)11-36-25)27(19)28(37)38/h2-3,5-8,11,14,19,26-27,39H,4,9-10,12-13H2,1H3,(H,37,38).
What are the key properties of 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 575.53 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 122511284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).